ML IERR: Difference between revisions
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This tag sets the distance in units of molecular-dynamics steps at which the energies, forces, stresses, etc. are written to the corresponding files ({{TAG|OUTCAR}}, {{TAG|OSZICAR}}, {{TAG|ML_LOGFILE}}, etc.). If learning is activated ({{TAG|ML_MODE}}=''TRAIN'', ''SELECT'', ''REFIT'' or ''REFITBAYESIAN'') the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step ({{TAG|ML_IERR}}=1 is required). | This tag sets the distance in units of molecular-dynamics steps at which the energies, forces, stresses, etc. are written to the corresponding files ({{TAG|OUTCAR}}, {{TAG|OSZICAR}}, {{TAG|ML_LOGFILE}}, etc.). If learning is activated ({{TAG|ML_MODE}}=''TRAIN'', ''SELECT'', ''REFIT'' or ''REFITBAYESIAN'') the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step ({{TAG|ML_IERR}}=1 is required). | ||
The interval can only be freely chosen via {{TAG|ML_IERR}} for {{TAG|ML_MODE}}=''RUN'', if an {{TAG|ML_FF}} file, that was previously trained using {{TAG|ML_MODE}}=''REFITBAYESIAN'', is used. For {{TAG|ML_IERR}}=0 the Bayesian error is never calculated (and also no corresponding log file line is written out | The interval can only be freely chosen via {{TAG|ML_IERR}} for {{TAG|ML_MODE}}=''RUN'', if an {{TAG|ML_FF}} file, that was previously trained using {{TAG|ML_MODE}}=''REFITBAYESIAN'', is used. The Bayesian error estimates are written to the logfile with the entry ''BEEF''. For {{TAG|ML_IERR}}=0 the Bayesian error is never calculated (and also no corresponding log file line is written out. This is the default since for {{TAG|ML_MODE}}=''RUN'' the Bayesian error estimation takes up a significant amount of the total calculation time. | ||
{{NB|warning|{{TAG|ML_IERR}}>0 can never be used with the fast execution mode (force field refitted with {{TAG|ML_MODE}}{{=}}''REFIT'' or {{TAG|ML_LFAST}}{{=}}''.TRUE.'').}} | {{NB|warning|{{TAG|ML_IERR}}>0 can never be used with the fast execution mode (force field refitted with {{TAG|ML_MODE}}{{=}}''REFIT'' or {{TAG|ML_LFAST}}{{=}}''.TRUE.'').}} | ||
Revision as of 08:21, 29 March 2023
| Default: ML_IERR | = 0 | if ML_MODE=RUN |
| = 1 | otherwise |
Description: Calculation and output frequency of Bayesian error estimate.
| Mind: This tag is only available in the development version of VASP. |
This tag sets the distance in units of molecular-dynamics steps at which the energies, forces, stresses, etc. are written to the corresponding files (OUTCAR, OSZICAR, ML_LOGFILE, etc.). If learning is activated (ML_MODE=TRAIN, SELECT, REFIT or REFITBAYESIAN) the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step (ML_IERR=1 is required).
The interval can only be freely chosen via ML_IERR for ML_MODE=RUN, if an ML_FF file, that was previously trained using ML_MODE=REFITBAYESIAN, is used. The Bayesian error estimates are written to the logfile with the entry BEEF. For ML_IERR=0 the Bayesian error is never calculated (and also no corresponding log file line is written out. This is the default since for ML_MODE=RUN the Bayesian error estimation takes up a significant amount of the total calculation time.
| Warning: ML_IERR>0 can never be used with the fast execution mode (force field refitted with ML_MODE=REFIT or ML_LFAST=.TRUE.). |
Related tags and articles
ML_LMLFF, Template:TAG ML MODE, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE